# his-met heme c, hard charge, by Agnes
# Modified by Beicer C. Tapia
# Got rid of of CYS charges so it could be a HIS-MET
# 12/22/08
# Protein: Cytochrome bc1 complex
# PDB: 2IBZ.pdb

# NOTE - CYSTEINE DELETED FROM THIS FILE SO IT COULD BE HEME C TYPE - HIS AND MET LIGANDS

# NOTE - THIS NEEDS TO BE ADDED TO THE NAME.TXT FILE
#  HEC, Heme c including one his ligand has FE(II) and FE(III) states
#*****HEM*D***3  *****HEC*D0003
#*N  *HIS*D 105  *****BKB******   backbone residue
#*CA *HIS*D 105  *****BKB******   backbone residue
#*C  *HIS*D 105  *****BKB******   backbone residue
#*O  *HIS*D 105  *****BKB******   backbone residue   
#*****HIS*D 105  a****HEC*D0003
#*N  *MET*D 225  *****BKB******   backbone residue
#*CA *MET*D 225  *****BKB******   backbone residue
#*C  *MET*D 225  *****BKB******   backbone residue
#*O  *MET*D 225  *****BKB******   backbone residue
#*****MET*D 225  b****HEC*D0003


CONFLIST HEC        HECBK HEC01 HEC+1 

NATOM    HECBK      0
NATOM    HEC01      79
NATOM    HEC+1      79

IATOM    HEC01 aCB  0
IATOM    HEC01 1HB  1
IATOM    HEC01 2HB  2
IATOM    HEC01 aCG  3
IATOM    HEC01 aND1 4
IATOM    HEC01 aHD1 5
IATOM    HEC01 aCE1 6
IATOM    HEC01 aHE1 7
IATOM    HEC01 aNE2 8
IATOM    HEC01 aCD2 9
IATOM    HEC01 aHD2 10
IATOM    HEC01 bCB  11
IATOM    HEC01 3HB  12
IATOM    HEC01 4HB  13
IATOM    HEC01 bCG  14
IATOM    HEC01 1HG  15
IATOM    HEC01 2HG  16
IATOM    HEC01 bSD  17
IATOM    HEC01 bCE  18
IATOM    HEC01 1HE  19
IATOM    HEC01 2HE  20
IATOM    HEC01 3HE  21
IATOM    HEC01 FE   22
IATOM    HEC01  CHA 23
IATOM    HEC01  CHB 24
IATOM    HEC01  CHC 25
IATOM    HEC01  CHD 26
IATOM    HEC01  N A 27
IATOM    HEC01  C1A 28
IATOM    HEC01  C2A 29
IATOM    HEC01  C3A 30
IATOM    HEC01  C4A 31
IATOM    HEC01  CMA 32
IATOM    HEC01  N B 33
IATOM    HEC01  C1B 34
IATOM    HEC01  C2B 35
IATOM    HEC01  C3B 36
IATOM    HEC01  CAB 37
IATOM    HEC01  CBB 38
IATOM    HEC01  C4B 39
IATOM    HEC01  CMB 40
IATOM    HEC01  N C 41
IATOM    HEC01  C1C 42
IATOM    HEC01  C2C 43
IATOM    HEC01  C3C 44
IATOM    HEC01  C4C 45
IATOM    HEC01  CMC 46
IATOM    HEC01  CAC 47
IATOM    HEC01  CBC 48
IATOM    HEC01  N D 49
IATOM    HEC01  C1D 50
IATOM    HEC01  C2D 51
IATOM    HEC01  C3D 52
IATOM    HEC01  C4D 53
IATOM    HEC01  CMD 54
IATOM    HEC01  HHA 55
IATOM    HEC01  HHB 56
IATOM    HEC01  HHC 57
IATOM    HEC01  HHD 58
IATOM    HEC01 1HMA 59
IATOM    HEC01 2HMA 60
IATOM    HEC01 3HMA 61
IATOM    HEC01 1HMB 62
IATOM    HEC01 2HMB 63
IATOM    HEC01 3HMB 64
IATOM    HEC01  HAB 65
IATOM    HEC01 1HBB 66
IATOM    HEC01 3HBB 67
IATOM    HEC01 2HBB 68
IATOM    HEC01 1HMC 69
IATOM    HEC01 2HMC 70
IATOM    HEC01 3HMC 71
IATOM    HEC01  HAC 72
IATOM    HEC01 1HBC 73
IATOM    HEC01 2HBC 74
IATOM    HEC01 3HBC 75
IATOM    HEC01 1HMD 76
IATOM    HEC01 2HMD 77
IATOM    HEC01 3HMD 78

IATOM    HEC+1 aCB  0
IATOM    HEC+1 1HB  1
IATOM    HEC+1 2HB  2
IATOM    HEC+1 aCG  3
IATOM    HEC+1 aND1 4
IATOM    HEC+1 aHD1 5
IATOM    HEC+1 aCE1 6
IATOM    HEC+1 aHE1 7
IATOM    HEC+1 aNE2 8
IATOM    HEC+1 aCD2 9
IATOM    HEC+1 aHD2 10
IATOM    HEC+1 bCB  11
IATOM    HEC+1 3HB  12
IATOM    HEC+1 4HB  13
IATOM    HEC+1 bCG  14
IATOM    HEC+1 1HG  15
IATOM    HEC+1 2HG  16
IATOM    HEC+1 bSD  17
IATOM    HEC+1 bCE  18
IATOM    HEC+1 1HE  19
IATOM    HEC+1 2HE  20
IATOM    HEC+1 3HE  21
IATOM    HEC+1 FE   22
IATOM    HEC+1  CHA 23
IATOM    HEC+1  CHB 24
IATOM    HEC+1  CHC 25
IATOM    HEC+1  CHD 26
IATOM    HEC+1  N A 27
IATOM    HEC+1  C1A 28
IATOM    HEC+1  C2A 29
IATOM    HEC+1  C3A 30
IATOM    HEC+1  C4A 31
IATOM    HEC+1  CMA 32
IATOM    HEC+1  N B 33
IATOM    HEC+1  C1B 34
IATOM    HEC+1  C2B 35
IATOM    HEC+1  C3B 36
IATOM    HEC+1  CAB 37
IATOM    HEC+1  CBB 38
IATOM    HEC+1  C4B 39
IATOM    HEC+1  CMB 40
IATOM    HEC+1  N C 41
IATOM    HEC+1  C1C 42
IATOM    HEC+1  C2C 43
IATOM    HEC+1  C3C 44
IATOM    HEC+1  C4C 45
IATOM    HEC+1  CMC 46
IATOM    HEC+1  CAC 47
IATOM    HEC+1  CBC 48
IATOM    HEC+1  N D 49
IATOM    HEC+1  C1D 50
IATOM    HEC+1  C2D 51
IATOM    HEC+1  C3D 52
IATOM    HEC+1  C4D 53
IATOM    HEC+1  CMD 54
IATOM    HEC+1  HHA 55
IATOM    HEC+1  HHB 56
IATOM    HEC+1  HHC 57
IATOM    HEC+1  HHD 58
IATOM    HEC+1 1HMA 59
IATOM    HEC+1 2HMA 60
IATOM    HEC+1 3HMA 61
IATOM    HEC+1 1HMB 62
IATOM    HEC+1 2HMB 63
IATOM    HEC+1 3HMB 64
IATOM    HEC+1  HAB 65
IATOM    HEC+1 1HBB 66
IATOM    HEC+1 3HBB 67
IATOM    HEC+1 2HBB 68
IATOM    HEC+1 1HMC 69
IATOM    HEC+1 2HMC 70
IATOM    HEC+1 3HMC 71
IATOM    HEC+1  HAC 72
IATOM    HEC+1 1HBC 73
IATOM    HEC+1 2HBC 74
IATOM    HEC+1 3HBC 75
IATOM    HEC+1 1HMD 76
IATOM    HEC+1 2HMD 77
IATOM    HEC+1 3HMD 78

ATOMNAME HEC01    0 aCB 
ATOMNAME HEC01    1 1HB 
ATOMNAME HEC01    2 2HB 
ATOMNAME HEC01    3 aCG 
ATOMNAME HEC01    4 aND1
ATOMNAME HEC01    5 aHD1
ATOMNAME HEC01    6 aCE1
ATOMNAME HEC01    7 aHE1
ATOMNAME HEC01    8 aNE2
ATOMNAME HEC01    9 aCD2
ATOMNAME HEC01   10 aHD2
ATOMNAME HEC01   11 bCB 
ATOMNAME HEC01   12 3HB 
ATOMNAME HEC01   13 4HB 
ATOMNAME HEC01   14 bCG 
ATOMNAME HEC01   15 1HG
ATOMNAME HEC01   16 2HG
ATOMNAME HEC01   17 bSD 
ATOMNAME HEC01   18 bCE
ATOMNAME HEC01   19 1HE
ATOMNAME HEC01   20 2HE
ATOMNAME HEC01   21 3HE
ATOMNAME HEC01   22 FE  
ATOMNAME HEC01   23  CHA
ATOMNAME HEC01   24  CHB
ATOMNAME HEC01   25  CHC
ATOMNAME HEC01   26  CHD
ATOMNAME HEC01   27  N A
ATOMNAME HEC01   28  C1A
ATOMNAME HEC01   29  C2A
ATOMNAME HEC01   30  C3A
ATOMNAME HEC01   31  C4A
ATOMNAME HEC01   32  CMA
ATOMNAME HEC01   33  N B
ATOMNAME HEC01   34  C1B
ATOMNAME HEC01   35  C2B
ATOMNAME HEC01   36  C3B
ATOMNAME HEC01   37  CAB
ATOMNAME HEC01   38  CBB
ATOMNAME HEC01   39  C4B
ATOMNAME HEC01   40  CMB
ATOMNAME HEC01   41  N C
ATOMNAME HEC01   42  C1C
ATOMNAME HEC01   43  C2C
ATOMNAME HEC01   44  C3C
ATOMNAME HEC01   45  C4C
ATOMNAME HEC01   46  CMC
ATOMNAME HEC01   47  CAC
ATOMNAME HEC01   48  CBC
ATOMNAME HEC01   49  N D
ATOMNAME HEC01   50  C1D
ATOMNAME HEC01   51  C2D
ATOMNAME HEC01   52  C3D
ATOMNAME HEC01   53  C4D
ATOMNAME HEC01   54  CMD
ATOMNAME HEC01   55  HHA
ATOMNAME HEC01   56  HHB
ATOMNAME HEC01   57  HHC
ATOMNAME HEC01   58  HHD
ATOMNAME HEC01   59 1HMA
ATOMNAME HEC01   60 2HMA
ATOMNAME HEC01   61 3HMA
ATOMNAME HEC01   62 1HMB
ATOMNAME HEC01   63 2HMB
ATOMNAME HEC01   64 3HMB
ATOMNAME HEC01   65  HAB
ATOMNAME HEC01   66 1HBB
ATOMNAME HEC01   67 3HBB
ATOMNAME HEC01   68 2HBB
ATOMNAME HEC01   69 1HMC
ATOMNAME HEC01   70 2HMC
ATOMNAME HEC01   71 3HMC
ATOMNAME HEC01   72  HAC
ATOMNAME HEC01   73 1HBC
ATOMNAME HEC01   74 2HBC
ATOMNAME HEC01   75 3HBC
ATOMNAME HEC01   76 1HMD
ATOMNAME HEC01   77 2HMD
ATOMNAME HEC01   78 3HMD

ATOMNAME HEC+1    0 aCB 
ATOMNAME HEC+1    1 1HB 
ATOMNAME HEC+1    2 2HB 
ATOMNAME HEC+1    3 aCG 
ATOMNAME HEC+1    4 aND1
ATOMNAME HEC+1    5 aHD1
ATOMNAME HEC+1    6 aCE1
ATOMNAME HEC+1    7 aHE1
ATOMNAME HEC+1    8 aNE2
ATOMNAME HEC+1    9 aCD2
ATOMNAME HEC+1   10 aHD2
ATOMNAME HEC+1   11 bCB 
ATOMNAME HEC+1   12 3HB 
ATOMNAME HEC+1   13 4HB 
ATOMNAME HEC+1   14 bCG 
ATOMNAME HEC+1   15 1HG
ATOMNAME HEC+1   16 2HG
ATOMNAME HEC+1   17 bSD 
ATOMNAME HEC+1   18 bCE
ATOMNAME HEC+1   19 1HE
ATOMNAME HEC+1   20 2HE
ATOMNAME HEC+1   21 3HE
ATOMNAME HEC+1   22 FE  
ATOMNAME HEC+1   23  CHA
ATOMNAME HEC+1   24  CHB
ATOMNAME HEC+1   25  CHC
ATOMNAME HEC+1   26  CHD
ATOMNAME HEC+1   27  N A
ATOMNAME HEC+1   28  C1A
ATOMNAME HEC+1   29  C2A
ATOMNAME HEC+1   30  C3A
ATOMNAME HEC+1   31  C4A
ATOMNAME HEC+1   32  CMA
ATOMNAME HEC+1   33  N B
ATOMNAME HEC+1   34  C1B
ATOMNAME HEC+1   35  C2B
ATOMNAME HEC+1   36  C3B
ATOMNAME HEC+1   37  CAB
ATOMNAME HEC+1   38  CBB
ATOMNAME HEC+1   39  C4B
ATOMNAME HEC+1   40  CMB
ATOMNAME HEC+1   41  N C
ATOMNAME HEC+1   42  C1C
ATOMNAME HEC+1   43  C2C
ATOMNAME HEC+1   44  C3C
ATOMNAME HEC+1   45  C4C
ATOMNAME HEC+1   46  CMC
ATOMNAME HEC+1   47  CAC
ATOMNAME HEC+1   48  CBC
ATOMNAME HEC+1   49  N D
ATOMNAME HEC+1   50  C1D
ATOMNAME HEC+1   51  C2D
ATOMNAME HEC+1   52  C3D
ATOMNAME HEC+1   53  C4D
ATOMNAME HEC+1   54  CMD
ATOMNAME HEC+1   55  HHA
ATOMNAME HEC+1   56  HHB
ATOMNAME HEC+1   57  HHC
ATOMNAME HEC+1   58  HHD
ATOMNAME HEC+1   59 1HMA
ATOMNAME HEC+1   60 2HMA
ATOMNAME HEC+1   61 3HMA
ATOMNAME HEC+1   62 1HMB
ATOMNAME HEC+1   63 2HMB
ATOMNAME HEC+1   64 3HMB
ATOMNAME HEC+1   65  HAB
ATOMNAME HEC+1   66 1HBB
ATOMNAME HEC+1   67 3HBB
ATOMNAME HEC+1   68 2HBB
ATOMNAME HEC+1   69 1HMC
ATOMNAME HEC+1   70 2HMC
ATOMNAME HEC+1   71 3HMC
ATOMNAME HEC+1   72  HAC
ATOMNAME HEC+1   73 1HBC
ATOMNAME HEC+1   74 2HBC
ATOMNAME HEC+1   75 3HBC
ATOMNAME HEC+1   76 1HMD
ATOMNAME HEC+1   77 2HMD
ATOMNAME HEC+1   78 3HMD

#1.Basic Conformer Information: name, pka, em, rxn. 
# THIS SECTION IS79 TO BE CALIBRATED !!!
#23456789A123456789B123456789C
PROTON   HEC01      0
PKA      HEC01      0.0
ELECTRON HEC01      0
EM       HEC01      0.0
RXN      HEC01      -3.2 

PROTON   HEC+1      0
PKA      HEC+1      0.0
ELECTRON HEC+1      -1
EM       HEC+1      -15.0
RXN      HEC+1      -11.0

#2.Structure Connectivity
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn
#his
#ONNECT |-----|----|---------|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|
CONNECT  HEC01 aCB  sp3       0    aCG  0    1HB  0    2HB   LIG  CA
CONNECT  HEC01 1HB  s         0    aCB
CONNECT  HEC01 2HB  s         0    aCB
CONNECT  HEC01 aCG  sp2       0    aCB  0    aND1 0    aCD2
CONNECT  HEC01 aND1 sp2       0    aCG  0    aCE1 0    aHD1
CONNECT  HEC01 aHD1 s         0    aND1
CONNECT  HEC01 aCE1 sp2       0    aND1 0    aNE2 0    aHE1
CONNECT  HEC01 aHE1 s         0    aCE1
CONNECT  HEC01 aNE2 sp2       0    aCE1 0    aCD2 0    FE
CONNECT  HEC01 aCD2 sp2       0    aNE2 0    aCG  0    aHD2
CONNECT  HEC01 aHD2 s         0    aCD2
#met
#ONNECT |-----|----|---------|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|
CONNECT  HEC01 bCB  sp3       0    bCG  0    3HB  0    4HB   LIG  CA
CONNECT  HEC01 3HB  s         0    bCB
CONNECT  HEC01 4HB  s         0    bCB
CONNECT  HEC01 bCG  sp3       0    bCB  0    bSD  0    1HG   0   2HG   
CONNECT  HEC01 1HG  s         0    bCG
CONNECT  HEC01 2HG  s         0    bCG
CONNECT  HEC01 bSD  sp3       0    bCG  0    bCE  0    FE
CONNECT  HEC01 bCE  sp3       0    bSD  0    1HE  0    2HE   0   3HE   
CONNECT  HEC01 1HE  s         0    bCE
CONNECT  HEC01 2HE  s         0    bCE
CONNECT  HEC01 3HE  s         0    bCE
#heme
#ONNECT |-----|----|---------|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|
CONNECT  HEC01 FE   sp3d2     0     N A 0     N B 0     N C 0     N D 0    aNE2 0    bSD     
CONNECT  HEC01  CHA sp2       0     C4D 0     C1A 0     HHA
CONNECT  HEC01  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  HEC01  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  HEC01  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  HEC01  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  HEC01  C1A sp2       0     N A 0     CHA 0     C2A
CONNECT  HEC01  C2A sp2       0     C1A 0     C3A +1    CAA
CONNECT  HEC01  C3A sp2       0     C2A 0     CMA 0     C4A
CONNECT  HEC01  C4A sp2       0     C3A 0     CHB 0     N A
CONNECT  HEC01  CMA sp3       0     C3A 0    1HMA 0    2HMA 0    3HMA 
CONNECT  HEC01  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  HEC01  C1B sp2       0     N B 0     CHB 0     C2B
CONNECT  HEC01  C2B sp2       0     C1B 0     CMB 0     C3B
CONNECT  HEC01  C3B sp2       0     C2B 0     CAB 0     C4B
CONNECT  HEC01  CAB sp3       0     C3B 0     CBB 0     HAB      
CONNECT  HEC01  CBB sp3       0     CAB 0    1HBB 0    2HBB 0    3HBB
CONNECT  HEC01  C4B sp2       0     C3B 0     CHC 0     N B
#ONNECT |-----|----|---------|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|
CONNECT  HEC01  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  HEC01  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  HEC01  C1C sp2       0     N C 0     CHC 0     C2C
CONNECT  HEC01  C2C sp2       0     C1C 0     CMC 0     C3C
CONNECT  HEC01  C3C sp2       0     C2C 0     CAC 0     C4C
CONNECT  HEC01  C4C sp2       0     C3C 0     CHD 0     N C
CONNECT  HEC01  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  HEC01  CAC sp3       0     C3C 0     CBC 0     HAC     
CONNECT  HEC01  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC
CONNECT  HEC01  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  HEC01  C1D sp2       0     N D 0     CHD 0     C2D
CONNECT  HEC01  C2D sp2       0     C1D 0     CMD 0     C3D
CONNECT  HEC01  C3D sp2       0     C2D 0     C4D +2    CAD
CONNECT  HEC01  C4D sp2       0     C3D 0     CHA 0     N D
CONNECT  HEC01  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  HEC01  HHA s         0     CHA
CONNECT  HEC01  HHB s         0     CHB
CONNECT  HEC01  HHC s         0     CHC
CONNECT  HEC01  HHD s         0     CHD
CONNECT  HEC01 1HMA s         0     CMA
CONNECT  HEC01 2HMA s         0     CMA
CONNECT  HEC01 3HMA s         0     CMA
CONNECT  HEC01 1HMB s         0     CMB
CONNECT  HEC01 2HMB s         0     CMB
CONNECT  HEC01 3HMB s         0     CMB
CONNECT  HEC01  HAB s         0     CAB
CONNECT  HEC01 1HBB s         0     CBB
CONNECT  HEC01 3HBB s         0     CBB
CONNECT  HEC01 2HBB s         0     CBB
CONNECT  HEC01 1HMC s         0     CMC
CONNECT  HEC01 2HMC s         0     CMC
CONNECT  HEC01 3HMC s         0     CMC
CONNECT  HEC01  HAC s         0     CAC
CONNECT  HEC01 1HBC s         0     CBC
CONNECT  HEC01 2HBC s         0     CBC
CONNECT  HEC01 3HBC s         0     CBC
CONNECT  HEC01 1HMD s         0     CMD
CONNECT  HEC01 2HMD s         0     CMD
CONNECT  HEC01 3HMD s         0     CMD

#his
#ONNECT |-----|----|---------|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|
CONNECT  HEC+1 aCB  sp3       0    aCG  0    1HB  0    2HB   LIG  CA
CONNECT  HEC+1 1HB  s         0    aCB
CONNECT  HEC+1 2HB  s         0    aCB
CONNECT  HEC+1 aCG  sp2       0    aCB  0    aND1 0    aCD2
CONNECT  HEC+1 aND1 sp2       0    aCG  0    aCE1 0    aHD1
CONNECT  HEC+1 aHD1 s         0    aND1
CONNECT  HEC+1 aCE1 sp2       0    aND1 0    aNE2 0    aHE1
CONNECT  HEC+1 aHE1 s         0    aCE1
CONNECT  HEC+1 aNE2 sp2       0    aCE1 0    aCD2 0    FE
CONNECT  HEC+1 aCD2 sp2       0    aNE2 0    aCG  0    aHD2
CONNECT  HEC+1 aHD2 s         0    aCD2
#met
#ONNECT |-----|----|---------|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|
CONNECT  HEC+1 bCB  sp3       0    bCG  0    3HB  0    4HB   LIG  CA
CONNECT  HEC+1 3HB  s         0    bCB
CONNECT  HEC+1 4HB  s         0    bCB
CONNECT  HEC+1 bCG  sp3       0    bCB  0    bSD  0    1HG   0   2HG   
CONNECT  HEC+1 1HG  s         0    bCG
CONNECT  HEC+1 2HG  s         0    bCG
CONNECT  HEC+1 bSD  sp3       0    bCG  0    bCE  0    FE
CONNECT  HEC+1 bCE  sp3       0    bSD  0    1HE  0    2HE   0   3HE   
CONNECT  HEC+1 1HE  s         0    bCE
CONNECT  HEC+1 2HE  s         0    bCE
CONNECT  HEC+1 3HE  s         0    bCE
#heme
#ONNECT |-----|----|---------|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|
CONNECT  HEC+1 FE   sp3d2     0     N A 0     N B 0     N C 0     N D 0    aNE2 0    bSD   
CONNECT  HEC+1  CHA sp2       0     C4D 0     C1A 0     HHA
CONNECT  HEC+1  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  HEC+1  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  HEC+1  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  HEC+1  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  HEC+1  C1A sp2       0     N A 0     CHA 0     C2A
CONNECT  HEC+1  C2A sp2       0     C1A 0     C3A +1    CAA
CONNECT  HEC+1  C3A sp2       0     C2A 0     CMA 0     C4A
CONNECT  HEC+1  C4A sp2       0     C3A 0     CHB 0     N A
CONNECT  HEC+1  CMA sp3       0     C3A 0    1HMA 0    2HMA 0    3HMA 
CONNECT  HEC+1  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  HEC+1  C1B sp2       0     N B 0     CHB 0     C2B
CONNECT  HEC+1  C2B sp2       0     C1B 0     CMB 0     C3B
CONNECT  HEC+1  C3B sp2       0     C2B 0     CAB 0     C4B
CONNECT  HEC+1  CAB sp3       0     C3B 0     CBB 0     HAB      
CONNECT  HEC+1  CBB sp3       0     CAB 0    1HBB 0    2HBB 0    3HBB
CONNECT  HEC+1  C4B sp2       0     C3B 0     CHC 0     N B
#ONNECT |-----|----|---------|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|
CONNECT  HEC+1  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  HEC+1  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  HEC+1  C1C sp2       0     N C 0     CHC 0     C2C
CONNECT  HEC+1  C2C sp2       0     C1C 0     CMC 0     C3C
CONNECT  HEC+1  C3C sp2       0     C2C 0     CAC 0     C4C
CONNECT  HEC+1  C4C sp2       0     C3C 0     CHD 0     N C
CONNECT  HEC+1  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  HEC+1  CAC sp3       0     C3C 0     CBC 0     HAC     
CONNECT  HEC+1  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC
CONNECT  HEC+1  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  HEC+1  C1D sp2       0     N D 0     CHD 0     C2D
CONNECT  HEC+1  C2D sp2       0     C1D 0     CMD 0     C3D
CONNECT  HEC+1  C3D sp2       0     C2D 0     C4D +2    CAD
CONNECT  HEC+1  C4D sp2       0     C3D 0     CHA 0     N D
CONNECT  HEC+1  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  HEC+1  HHA s         0     CHA
CONNECT  HEC+1  HHB s         0     CHB
CONNECT  HEC+1  HHC s         0     CHC
CONNECT  HEC+1  HHD s         0     CHD
CONNECT  HEC+1 1HMA s         0     CMA
CONNECT  HEC+1 2HMA s         0     CMA
CONNECT  HEC+1 3HMA s         0     CMA
CONNECT  HEC+1 1HMB s         0     CMB
CONNECT  HEC+1 2HMB s         0     CMB
CONNECT  HEC+1 3HMB s         0     CMB
CONNECT  HEC+1  HAB s         0     CAB
CONNECT  HEC+1 1HBB s         0     CBB
CONNECT  HEC+1 3HBB s         0     CBB
CONNECT  HEC+1 2HBB s         0     CBB
CONNECT  HEC+1 1HMC s         0     CMC
CONNECT  HEC+1 2HMC s         0     CMC
CONNECT  HEC+1 3HMC s         0     CMC
CONNECT  HEC+1  HAC s         0     CAC
CONNECT  HEC+1 1HBC s         0     CBC
CONNECT  HEC+1 2HBC s         0     CBC
CONNECT  HEC+1 3HBC s         0     CBC
CONNECT  HEC+1 1HMD s         0     CMD
CONNECT  HEC+1 2HMD s         0     CMD
CONNECT  HEC+1 3HMD s         0     CMD

#3.Atom Parameters: Partial Charges and Radii
# Radii from "Bondi, J.Phys.Chem., 68, 441, 1964."
RADIUS   HEC   FE   1.45
RADIUS   HEC    CAB 1.80
RADIUS   HEC    CBB 1.80
RADIUS   HEC    CHA 1.80
RADIUS   HEC    CHB 1.80
RADIUS   HEC    CHC 1.80
RADIUS   HEC    CHD 1.80
RADIUS   HEC    N A 1.50
RADIUS   HEC    C1A 1.80
RADIUS   HEC    C2A 1.80
RADIUS   HEC    C3A 1.80
RADIUS   HEC    C4A 1.80
RADIUS   HEC    CMA 1.80
RADIUS   HEC    N B 1.50
RADIUS   HEC    C1B 1.80
RADIUS   HEC    C2B 1.80
RADIUS   HEC    C3B 1.80
RADIUS   HEC    C4B 1.80
RADIUS   HEC    CMB 1.80
RADIUS   HEC    N C 1.50
RADIUS   HEC    C1C 1.80
RADIUS   HEC    C2C 1.80
RADIUS   HEC    C3C 1.80
RADIUS   HEC    C4C 1.80
RADIUS   HEC    CMC 1.80
RADIUS   HEC    N D 1.50
RADIUS   HEC    C1D 1.80
RADIUS   HEC    C2D 1.80
RADIUS   HEC    C3D 1.80
RADIUS   HEC    C4D 1.80
RADIUS   HEC    CMD 1.80
RADIUS   HEC    CAC 1.70
RADIUS   HEC    CBC 1.70
RADIUS   HEC    HHA 1.00
RADIUS   HEC    HHB 1.00
RADIUS   HEC    HHC 1.00
RADIUS   HEC    HHD 1.00
RADIUS   HEC   1HMA 1.00
RADIUS   HEC   2HMA 1.00
RADIUS   HEC   3HMA 1.00
RADIUS   HEC   1HMB 1.00
RADIUS   HEC   2HMB 1.00
RADIUS   HEC   3HMB 1.00
RADIUS   HEC    HAB 1.00
RADIUS   HEC   2HAB 1.00
RADIUS   HEC   1HBB 1.00
RADIUS   HEC   2HBB 1.00
RADIUS   HEC   3HBB 1.00
RADIUS   HEC   1HMC 1.00
RADIUS   HEC   2HMC 1.00
RADIUS   HEC   3HMC 1.00
RADIUS   HEC    HAC 1.00
RADIUS   HEC   1HBC 1.00
RADIUS   HEC   2HBC 1.00
RADIUS   HEC   3HBC 1.00
RADIUS   HEC   1HMD 1.00
RADIUS   HEC   2HMD 1.00
RADIUS   HEC   3HMD 1.00
RADIUS   HEC   aCB  2.00
RADIUS   HEC   1HB  1.00
RADIUS   HEC   2HB  1.00
RADIUS   HEC   aCG  1.70
RADIUS   HEC   aND1 1.50
RADIUS   HEC   aHD1 1.00
RADIUS   HEC   aCE1 1.70
RADIUS   HEC   aHE1 1.00
RADIUS   HEC   aNE2 1.50
RADIUS   HEC   aCD2 1.70
RADIUS   HEC   aHD2 1.00

RADIUS   HEC   bCB  2.00
RADIUS   HEC   3HB  0.00
RADIUS   HEC   4HB  0.00
RADIUS   HEC   bCG  2.00
RADIUS   HEC   1HG  0.00
RADIUS   HEC   2HG  0.00
RADIUS   HEC   bSD  1.85
RADIUS   HEC   bCE  2.00
RADIUS   HEC   1HE  0.00
RADIUS   HEC   2HE  0.00
RADIUS   HEC   3HE  0.00

CHARGE   HEC01 FE     2.00
CHARGE   HEC01  N A  -0.50
CHARGE   HEC01  N B  -0.50
CHARGE   HEC01  N C  -0.50
CHARGE   HEC01  N D  -0.50
CHARGE   HEC01 aCB    0.125
CHARGE   HEC01 aCG    0.155
CHARGE   HEC01 aNE2  -0.560
CHARGE   HEC01 aCE1   0.155
CHARGE   HEC01 aHE1   0.125
CHARGE   HEC01 aND1  -0.400
CHARGE   HEC01 aHD1   0.400
CHARGE   HEC01 aCD2  -0.125
CHARGE   HEC01 aHD2   0.125
CHARGE   HEC01 bCG    0.060
CHARGE   HEC01 bCE    0.060
CHARGE   HEC01 bSD   -0.120

CHARGE   HEC+1 FE     3.00
CHARGE   HEC+1  N A  -0.50
CHARGE   HEC+1  N B  -0.50
CHARGE   HEC+1  N C  -0.50
CHARGE   HEC+1  N D  -0.50
CHARGE   HEC+1 aCB    0.125
CHARGE   HEC+1 aCG    0.155
CHARGE   HEC+1 aNE2  -0.560
CHARGE   HEC+1 aCE1   0.155
CHARGE   HEC+1 aHE1   0.125
CHARGE   HEC+1 aND1  -0.400
CHARGE   HEC+1 aHD1   0.400
CHARGE   HEC+1 aCD2  -0.125
CHARGE   HEC+1 aHD2   0.125
CHARGE   HEC+1 bCG    0.060
CHARGE   HEC+1 bCE    0.060 
CHARGE   HEC+1 bSD   -0.120 

TORSION  HEC01 1HE  bCE  bSD  bCG   f        0.0         3      0.00
TORSION  HEC01 1HMA  CMA  C3A  C2A  f        0.0         3      0.00
TORSION  HEC01 1HBB  CBB  CAB  C3B  f        0.0         3      0.00
TORSION  HEC01 1HMB  CMB  C2B  C1B  f        0.0         3      0.00
TORSION  HEC01 1HMC  CMC  C2C  C1C  f        0.0         3      0.00
TORSION  HEC01 1HBC  CBC  CAC  C3C  f        0.0         3      0.00
TORSION  HEC01 1HMD  CMD  C2D  C1D  f        0.0         3      0.00

TORSION  HEC+1 1HE  bCE  bSD  bCG   f        0.0         3      0.00
TORSION  HEC+1 1HMA  CMA  C3A  C2A  f        0.0         3      0.00
TORSION  HEC+1 1HBB  CBB  CAB  C3B  f        0.0         3      0.00
TORSION  HEC+1 1HMB  CMB  C2B  C1B  f        0.0         3      0.00
TORSION  HEC+1 1HMC  CMC  C2C  C1C  f        0.0         3      0.00
TORSION  HEC+1 1HBC  CBC  CAC  C3C  f        0.0         3      0.00
TORSION  HEC+1 1HMD  CMD  C2D  C1D  f        0.0         3      0.00

